3-{5-chloro-2-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

• ChemBase ID: 271078
• Molecular Formular: C16H12Cl2O3
• Molecular Mass: 323.17068
• Monoisotopic Mass: 322.0163496
• SMILES: C(=C\C(=O)O)/c1c(OCc2ccc(Cl)cc2)ccc(c1)Cl
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)ccc1OCc1ccc(cc1)Cl
• InChI: InChI=1S/C16H12Cl2O3/c17-13-4-1-11(2-5-13)10-21-15-7-6-14(18)9-12(15)3-8-16(19)20/h1-9H,10H2,(H,19,20)
• InChIKey: JXAYAESRKAJMTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-chloro-2-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• IUPAC Traditional name: 3-{5-chloro-2-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid
• Synonyms: 3-{5-chloro-2-[(4-chlorophenyl)methoxy]phenyl}prop-2-enoic acid

Database IDs

• MDL Number: MFCD09708347
• PubChem SID: 164326988
• PubChem CID: 42229083

CALCULATED PROPERTIES

• Acid pKa: 3.9371898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3411071
• LogD (pH = 7.4): 1.7169967
• Log P: 4.9109774
• Molar Refractivity: 83.7453 cm^3
• Polarizability: 32.055042 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 5.492

Product Information

• Purity: 95%